ethyl deca-2,4-dienoate

• ChemBase ID: 74488
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: O=C(/C=C/C=C/CCCCC)OCC
• Canonical SMILES: CCCCC/C=C/C=C/C(=O)OCC
• InChI: InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3
• InChIKey: OPCRGEVPIBLWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl deca-2,4-dienoate
• IUPAC Traditional name: E,Z-ethyl 2,4-decadienoate
• Synonyms: Pear ester; Ethyl 2-trans-4-cis-decadienoate; Ethyl decadienoate; 2,4-Decadienoic acid ethyl ester

Database IDs

• CAS Number: 3025-30-7
• MDL Number: MFCD00036588
• PubChem SID: 162039407
• PubChem CID: 5281162; 5371455
• Chemspider ID: 4444602
• Wikipedia Title: Ethyl_decadienoate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.961108
• LogD (pH = 7.4): 3.961108
• Log P: 3.961108
• Molar Refractivity: 61.2052 cm^3
• Polarizability: 23.118528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 8.588 mg/L (est.) in water
• Apperance: Colorless liquid
• Boiling Point: 70-72 °C (0.05 mmHg); 81-82 °C (0.1 mmHg); 83–88 °C (0.1 mmHg)
• Flash Point: 113°C (235.4°F)